4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine

C60H50ClN3O2 — CID 171449040

IUPAC4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine
SMILESCc1ccc(Oc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c3oc3ccccc34)c2Cl)cc1
InChIInChI=1S/C60H50ClN3O2/c1-39-11-23-45(24-12-39)62(46-25-13-40(2)14-26-46)50-37-55(59(61)57(38-50)65-51-33-21-44(6)22-34-51)64(49-31-19-43(5)20-32-49)54-36-35-53(58-52-9-7-8-10-56(52)66-60(54)58)63(47-27-15-41(3)16-28-47)48-29-17-42(4)18-30-48/h7-38H,1-6H3
InChIKeyOAVPWZLBULZORH-UHFFFAOYSA-N
MW880.53 g/mol
LogP18.29
Rot. Bonds11

About 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine

4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine (PubChem CID 171449040) has the molecular formula C60H50ClN3O2 and a molecular weight of 880.53 g/mol. Its IUPAC name is 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine
PubChem CID171449040
Molecular FormulaC60H50ClN3O2
Molecular Weight880.53 g/mol
Exact Mass879.36
IUPAC Name4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine
SMILESCc1ccc(Oc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c3oc3ccccc34)c2Cl)cc1
InChIInChI=1S/C60H50ClN3O2/c1-39-11-23-45(24-12-39)62(46-25-13-40(2)14-26-46)50-37-55(59(61)57(38-50)65-51-33-21-44(6)22-34-51)64(49-31-19-43(5)20-32-49)54-36-35-53(58-52-9-7-8-10-56(52)66-60(54)58)63(47-27-15-41(3)16-28-47)48-29-17-42(4)18-30-48/h7-38H,1-6H3
InChIKeyOAVPWZLBULZORH-UHFFFAOYSA-N
XLogP18.29
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.53
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine with MolForge

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Related Compounds

2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821
2-chloro-1-N,3-N-bis(4-chloro-3,5-diphenoxyphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 166974470
4-chloro-N,N-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 166975828
6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-6,12-diamine
CID 138651057
25-methyl-12-N,12-N,18-N,18-N-tetrakis(4-methylphenyl)-10,15,21-trioxa-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene-12,18-diamine
CID 171449103
14-N,31-N-bis(2,4-dimethylphenyl)-14-N,31-N-bis(4-methylphenyl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene-14,31-diamine
CID 134561114
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(4-methylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260388
11-N,11-N,23-N,23-N-tetraphenyl-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(24),2(10),4,6,8,11,13,16,18,20,22-undecaene-11,23-diamine
CID 70938435
1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 146214369
10-N-dibenzofuran-4-yl-14-N-(3-methyl-2-phenoxyphenyl)-10-N,14-N-bis(4-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-10,14-diamine
CID 144658837
N-dibenzofuran-4-yl-1-[1-(N-dibenzofuran-4-ylanilino)dibenzofuran-4-yl]-N-phenyldibenzofuran-4-amine
CID 171435510
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine?
The IUPAC name of 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine (CID 171449040) is 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine.
What is the SMILES notation for 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine?
The canonical SMILES for 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine is Cc1ccc(Oc2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc(N(c3ccc(C)cc3)c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)c4c3oc3ccccc34)c2Cl)cc1.
What is the InChIKey of 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine?
The InChIKey is OAVPWZLBULZORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50ClN3O2/c1-39-11-23-45(24-12-39)62(46-25-13-40(2)14-26-46)50-37-55(59(61)57(38-50)65-51-33-21-44(6)22-34-51)64(49-31-19-43(5)20-32-49)54-36-35-53(58-52-9-7-8-10-56(52)66-60(54)58)63(47-27-15-41(3)16-28-47)48-29-17-42(4)18-30-48/h7-38H,1-6H3.
What are the key properties of 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine?
4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine has a molecular weight of 880.53 g/mol, XLogP of 18.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-chloro-5-(4-methyl-N-(4-methylphenyl)anilino)-3-(4-methylphenoxy)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)dibenzofuran-1,4-diamine is sourced from PubChem (CID 171449040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).